Atomistic simulation of hydrogen diffusion in palladium nanoparticles using a diffusive molecular dynamics method

Xingsheng Sun, Michael Ortiz, Pilar Ariza, Kevin G. Wang

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Understanding the transport of hydrogen within metals is crucial for the advancement of energy storage and the mitigation of hydrogen embrittlement. Using nanosized palladium particles as a model, recent experimental studies have revealed several highly nonlinear phenomena that occur over a long period of time. The time scale of these phenomena is beyond the capability of established atomistic models. In this work, we present the application of a new model, referred to as diffusive molecular dynamics (DMD), to simulating long-term diffusive mass transport at atomistic length scale. Specifically, we validate the model for the long-term dynamics of a single hydrogen atom on palladium lattice. We show that the DMD result is in satisfactory agreement with the result of the classical random walk model. Then, we apply the DMD model to simulate the absorption of hydrogen by a palladium nanocube with an edge length of 16 nm. We show that the absorption process is dominated by the propagation of a sharp, coherent a/ß hydride phase boundary. We also characterize the local lattice deformation near the dynamic phase boundary using the mean positions of the palladium and hydrogen atoms.

Original languageEnglish
Title of host publicationMechanics of Solids, Structures and Fluids; NDE, Structural Health Monitoring and Prognosis
ISBN (Electronic)9780791858448
DOIs
StatePublished - 2017
EventASME 2017 International Mechanical Engineering Congress and Exposition, IMECE 2017 - Tampa, United States
Duration: Nov 3 2017Nov 9 2017

Publication series

NameASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)
Volume9

Conference

ConferenceASME 2017 International Mechanical Engineering Congress and Exposition, IMECE 2017
Country/TerritoryUnited States
CityTampa
Period11/3/1711/9/17

Bibliographical note

Funding Information:
The authors gratefully acknowledge the support of the Institute for Critical Technologies and Applied Sciences (ICTAS) at Virginia Tech through a Junior Faculty Collaboration (JFC) project, the Ministerio de Economía y Competitividad of Spain under grant number DPI2015-66534-R, and the U. S. Army Research Laboratory (ARL) through the Materials in Extreme Dynamic Environments (MEDE) Collaborative Research Alliance (CRA) under Award Number W911NF-11-R-0001.

Publisher Copyright:
Copyright © 2017 ASME.

ASJC Scopus subject areas

  • Mechanical Engineering

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